{3-[(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase编号: 462231
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H20N4O/c23-11-15-3-1-2-13(9-15)8-14-5-7-22(10-14)18-16-4-6-19-17(16)20-12-21-18/h1-4,6,9,12,14,23H,5,7-8,10-11H2,(H,19,20,21)
• InChIKey: NKDZIUSUNZDJQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC传统名: {3-[(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl)methyl]phenyl}methanol
• 别名: (3-{[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 13.548661
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3000531
• LogD (pH = 7.4): 2.6055617
• Log P: 2.800254
• 摩尔折射率: 92.028 cm^3
• 极化性: 34.67431 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.17
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4